CH2SO, see note*

H3
\
C1 = S2
/ \\
H4O5
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

C1 charge=-0.375
S2 charge= 0.347
H3 charge= 0.177
H4 charge= 0.222
O5 charge=-0.371
with a dipole moment of 3.34594 Debye

Bond Lengths:

between C1 and S2: distance=1.642 ang___ between C1 and H3: distance=1.097 ang___
between C1 and H4: distance=1.096 ang___ between C1 and O5: distance=2.664 ang___
between S2 and O5: distance=1.519 ang___

Bond Angles:

for H3-C1-S2: angle=115.7 deg___ for H4-C1-S2: angle=122.8 deg___
for O5-S2-C1: angle=114.8 deg___

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Bond Orders (Mulliken):

between C1 and S2: order=1.692___ between C1 and H3: order=0.906___
between C1 and H4: order=0.939___ between C1 and O5: order=0.083___
between S2 and O5: order=1.371___

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Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-S2 with 1.9933 electrons
__has 55.08% C 1 character in a sp1.94 hybrid
__has 44.92% S 2 character in a s0.84 p3 d0.05 hybrid

2. A bonding orbital for C1-S2 with 1.9967 electrons
__has 47.90% C 1 character in a p-pi orbital ( 99.76% p 0.24% d)
__has 52.10% S 2 character in a p-pi orbital ( 98.83% p 1.17% d)

3. A bonding orbital for C1-H3 with 1.9900 electrons
__has 61.29% C 1 character in a sp2.10 hybrid
__has 38.71% H 3 character in a s orbital

4. A bonding orbital for C1-H4 with 1.9954 electrons
__has 62.12% C 1 character in a sp1.94 hybrid
__has 37.88% H 4 character in a s orbital

5. A bonding orbital for S2-O5 with 1.9936 electrons
__has 37.21% S 2 character in a s0.77 p3 d0.05 hybrid
__has 62.79% O 5 character in a s0.78 p3 hybrid

13. A lone pair orbital for S2 with 1.9873 electrons
__made from a sp0.66 hybrid

14. A lone pair orbital for O5 with 1.9954 electrons
__made from a sp0.29 hybrid

15. A lone pair orbital for O5 with 1.9170 electrons
__made from a s0.06 p3 hybrid

16. A lone pair orbital for O5 with 1.7831 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

88. A antibonding orbital for C1-S2 with 0.1866 electrons
__has 52.10% C 1 character in a p-pi orbital ( 99.76% p 0.24% d)
__has 47.90% S 2 character in a p-pi orbital ( 98.83% p 1.17% d)

-With core pairs on: C 1 S 2 S 2 S 2 S 2 S 2 O 5 -

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Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of lone pair donor orbital, 13, for S2 with the antibonding acceptor orbital, 90, for C1-H4 is 23.3 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O5 with the antibonding acceptor orbital, 87, for C1-S2 is 90.4 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O5 with the second antibonding acceptor orbital, 88, for C1-S2 is 266. kJ/mol.

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Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

20 ----- 2.290

19 ----- 1.021


18 ----- -0.590


17 ----- -3.507


16 -^-v- -6.712
15 -^-v- -6.776


14 -^-v- -9.549

13 -^-v- -10.36


12 -^-v- -11.39

11 -^-v- -12.02


10 -^-v- -14.97


9 -^-v- -19.84


8 -^-v- -25.84


7 -^-v- -157.6

6 -^-v- -157.7
5 -^-v- -157.8


4 -^-v- -210.6


3 -^-v- -267.8


2 -^-v- -506.6


1 -^-v- -2390.

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Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -512.7536332810 Hartrees

*Note: CHOSH is lower in energy.

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